4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide

C12H11BrN4O3 — CID 114485142

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-7-4-8(11(14)18)2-3-9(7)5-16-6-10(13)12(15-16)17(19)20/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyMKPWHJBUBBPZIA-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.01
Rot. Bonds4

About 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide (PubChem CID 114485142) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
PubChem CID114485142
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-7-4-8(11(14)18)2-3-9(7)5-16-6-10(13)12(15-16)17(19)20/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyMKPWHJBUBBPZIA-UHFFFAOYSA-N
XLogP2.01
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
3-methyl-4-[(3-methylpyrazol-1-yl)methyl]benzamide
CID 114485945
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62274312
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1023042
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470161
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
[2-[(4-bromo-3-nitropyrazol-1-yl)methyl]-6-methylpyrimidin-4-yl]hydrazine
CID 80655585

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide (CID 114485142) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide?
The InChIKey is MKPWHJBUBBPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-7-4-8(11(14)18)2-3-9(7)5-16-6-10(13)12(15-16)17(19)20/h2-4,6H,5H2,1H3,(H2,14,18).
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide has a molecular weight of 339.15 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 114485142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).